Fluorine in PDB 2yis: Triazolopyridine Inhibitors of P38 Kinase.

All present enzymatic activity of Triazolopyridine Inhibitors of P38 Kinase.:
2.7.11.24;

The structure of Triazolopyridine Inhibitors of P38 Kinase., PDB code: 2yis was solved by D.S.Millan, M.Anderson, R.Bazin, M.E.Bunnage, J.L.Burrows, K.J.Butcher, P.G.Dodd, T.J.Evans, D.A.Fairman, S.J.Hughes, S.L.Irving, I.C.Kilty, A.Lemaitre, R.A.Lewthwaite, A.Mahnke, J.P.Mathais, J.Philip, C.Phillips, R.T.Smith, M.H.Stefaniack, M.Yeadon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.43 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.450, 74.100, 77.140, 90.00, 90.00, 90.00
R / Rfree (%)	21.43 / 25.49

The structure of Triazolopyridine Inhibitors of P38 Kinase. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Triazolopyridine Inhibitors of P38 Kinase. (pdb code 2yis). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Triazolopyridine Inhibitors of P38 Kinase., PDB code: 2yis:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Triazolopyridine Inhibitors of P38 Kinase.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Triazolopyridine Inhibitors of P38 Kinase. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1354 b:32.6 occ:1.00 F18 A:I461354 0.0 32.6 1.0 C10 A:I461354 1.3 30.0 1.0 C4 A:I461354 2.4 25.4 1.0 C3 A:I461354 2.4 28.8 1.0 CD1 A:ILE259 3.2 53.0 1.0 CG1 A:ILE259 3.4 37.9 1.0 C2 A:I461354 3.6 23.7 1.0 C1 A:I461354 3.6 25.9 1.0 CD1 A:LEU232 3.9 30.9 1.0 CG2 A:ILE259 4.0 36.0 1.0 CG A:PRO242 4.0 32.0 1.0 C9 A:I461354 4.1 24.8 1.0 CD2 A:LEU232 4.2 32.5 1.0 CD1 A:LEU236 4.2 28.4 1.0 CD2 A:LEU236 4.2 27.8 1.0 CD2 A:LEU195 4.2 34.2 1.0 CD1 A:LEU195 4.3 32.6 1.0 CD A:PRO242 4.3 28.1 1.0 CB A:ILE259 4.3 36.5 1.0 CG A:LEU232 4.5 30.8 1.0 CG A:LEU236 4.7 28.3 1.0 CG A:LEU195 4.8 33.0 1.0

Fluorine binding site 2 out of 2 in the Triazolopyridine Inhibitors of P38 Kinase.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Triazolopyridine Inhibitors of P38 Kinase. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1354 b:39.7 occ:1.00 F19 A:I461354 0.0 39.7 1.0 C12 A:I461354 1.3 29.1 1.0 C7 A:I461354 2.2 21.5 1.0 N16 A:I461354 2.3 25.6 1.0 O A:LYS249 2.6 21.2 1.0 CZ2 A:TRP197 3.3 23.1 1.0 CE2 A:TRP197 3.3 24.0 1.0 C A:LYS249 3.3 22.5 1.0 C11 A:I461354 3.5 21.4 1.0 C6 A:I461354 3.5 25.6 1.0 NE1 A:TRP197 3.6 23.2 1.0 CB A:LYS249 3.6 22.5 1.0 CH2 A:TRP197 3.8 22.7 1.0 CD2 A:TRP197 3.9 20.8 1.0 C5 A:I461354 4.0 21.8 1.0 N A:ILE250 4.1 21.0 1.0 CA A:LYS249 4.1 20.7 1.0 O A:HOH2088 4.1 41.1 1.0 CA A:ILE250 4.2 20.9 1.0 CD1 A:TRP197 4.3 23.8 1.0 CZ3 A:TRP197 4.4 22.3 1.0 CE3 A:TRP197 4.4 21.5 1.0 CG A:TRP197 4.5 21.3 1.0 C14 A:I461354 4.7 19.2 1.0 CG1 A:ILE250 4.7 24.6 1.0 CG A:LYS249 4.9 28.0 1.0 N17 A:I461354 5.0 20.5 1.0

D.S.Millan, M.E.Bunnage, J.L.Burrows, K.J.Butcher, P.G.Dodd, T.J.Evans, D.A.Fairman, S.J.Hughes, I.C.Kilty, A.Lemaitre, R.A.Lewthwaite, A.Mahnke, J.P.Mathias, J.Philip, R.T.Smith, M.H.Stefaniak, M.Yeadon, C.Phillips. Design and Synthesis of Inhaled P38 Inhibitors For the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem. V. 54 7797 2011.
ISSN: ISSN 0022-2623
PubMed: 21888439
DOI: 10.1021/JM200677B